(4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile

C23H28N6O — CID 1229828

IUPAC(4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCCn1ncc(/C=C2\CCCC3=C2OC(N)=C(C#N)[C@@H]3c2cnn(CC)c2C)c1C
InChIInChI=1S/C23H28N6O/c1-5-28-14(3)17(12-26-28)10-16-8-7-9-18-21(19(11-24)23(25)30-22(16)18)20-13-27-29(6-2)15(20)4/h10,12-13,21H,5-9,25H2,1-4H3/b16-10+/t21-/m1/s1
InChIKeyYHNRCYHIPWCINX-IGEMGIOYSA-N
MW404.52 g/mol
LogP4.07
Rot. Bonds4

About (4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile

(4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 1229828) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is (4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID1229828
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name(4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCCn1ncc(/C=C2\CCCC3=C2OC(N)=C(C#N)[C@@H]3c2cnn(CC)c2C)c1C
InChIInChI=1S/C23H28N6O/c1-5-28-14(3)17(12-26-28)10-16-8-7-9-18-21(19(11-24)23(25)30-22(16)18)20-13-27-29(6-2)15(20)4/h10,12-13,21H,5-9,25H2,1-4H3/b16-10+/t21-/m1/s1
InChIKeyYHNRCYHIPWCINX-IGEMGIOYSA-N
XLogP4.07
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

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Related Compounds

(4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 996673
(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035795
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 71835512
(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1041850
2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4038201
6-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334609
(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 5285234
(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035655
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 6526092
(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1215598
(4R)-2-amino-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 841816
(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 693825

Frequently Asked Questions

What is the IUPAC name of (4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 1229828) is (4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is CCn1ncc(/C=C2\CCCC3=C2OC(N)=C(C#N)[C@@H]3c2cnn(CC)c2C)c1C.
What is the InChIKey of (4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is YHNRCYHIPWCINX-IGEMGIOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-5-28-14(3)17(12-26-28)10-16-8-7-9-18-21(19(11-24)23(25)30-22(16)18)20-13-27-29(6-2)15(20)4/h10,12-13,21H,5-9,25H2,1-4H3/b16-10+/t21-/m1/s1.
What are the key properties of (4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
(4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 404.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1229828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).